How does ligand binding at the extracellular pocket of a GPCR reshape signaling on the intracellular side?
Biased agonism is often measured through pathway activation assays, but the structural origin of ligand bias remains difficult to trace. Can molecular simulations reveal the communication routes that link ligand binding to G protein or arrestin signaling?
In this conversation, computational biologist Anita Niveda explores how molecular dynamics and network analysis can map allosteric communication within GPCRs—revealing how microscopic structural pathways relate to macroscopic signaling outcomes.
From discovering bioinformatics as an undergraduate to developing computational methods for quantifying ligand bias, the discussion moves through the scientific thinking behind modeling receptor signaling, collaborations between academia and industry, and how computational tools are becoming predictive instruments in drug discovery.
Key Topics in This Episode
How molecular dynamics simulations reveal communication pathways connecting ligand binding sites to G protein or arrestin interfaces
Why mapping allosteric communication networks helps explain biased agonism in GPCR signaling
What computational strategies can quantify ligand bias directly from receptor structures
How receptor subtype selectivity emerges from subtle structural and dynamic differences in binding pockets
Why academic–industry collaborations can accelerate method development in receptor pharmacology
What career decisions shape the path from computational biology training to drug discovery roles
Timestamps
0:00 A structural question behind ligand bias
1:30 Introduction and scientific background
3:40 Discovering bioinformatics and computational biology
7:30 First encounters with GPCR structural biology
9:40 Finding and choosing a postdoctoral lab
16:40 Entering GPCR research and allosteric communication
18:20 Quantifying ligand bias using simulations
20:00 Mapping signaling pathways through receptor residues
23:30 Academic–industry collaboration with Boehringer Ingelheim
27:00 Moving from academia to industry research
35:00 Interviewing and transitioning into biotech
45:00 Aha moments in computational GPCR research
50:00 The diversity of GPCR families and signaling biology
Keywords: GPCR podcast, GPCR signaling, biased agonism, drug discovery, receptor pharmacology
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